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PUBCHEM-ZINC06621124

 MMsINC code: MMs03824135
Type: Neutral
Formula: C27H25N3O2
SMILES:   O(Cc1ccccc1)c1ccc(cc1OCC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C27H25N3O2/c1-4-31-26-15-21(10-11-25(26)32-17-20-8-6-5-7-9-20)14-22(16-28)27-29-23-12-18(2)19(3)13-24(23)30-27/h5-15H,4,17H2,1-3H3,(H,29,30)/b22-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.516 g/mol  logS: -7.41435  SlogP: 6.48802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131775  Sterimol/B1: 2.20239  Sterimol/B2: 3.20182  Sterimol/B3: 6.51946
  Sterimol/B4: 9.73694  Sterimol/L: 16.2772 
 
 Surface and Volume Properties
  Accessible surface: 754.049  Positive charged surface: 454.484  Negative charged surface: 299.565  Volume: 426.375
  Hydrophobic surface: 620.21  Hydrophilic surface: 133.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.